benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H52N4O7Si — CID 10078395

About benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10078395) has the molecular formula C37H52N4O7Si and a molecular weight of 692.93 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10078395
• Molecular Formula: C37H52N4O7Si
• Molecular Weight: 692.93 g/mol
• Exact Mass: 692.36
• IUPAC Name: benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CO[Si](C)(C)C(C)(C)C)ccc2o1
• InChI: InChI=1S/C37H52N4O7Si/c1-23(2)30(32(42)34-38-27-20-26(17-18-29(27)48-34)22-47-49(8,9)37(5,6)7)39-33(43)28-16-13-19-41(28)35(44)31(24(3)4)40-36(45)46-21-25-14-11-10-12-15-25/h10-12,14-15,17-18,20,23-24,28,30-31H,13,16,19,21-22H2,1-9H3,(H,39,43)(H,40,45)/t28-,30-,31-/m0/s1
• InChIKey: GNOZEVKARJJGCQ-ASVWTAOFSA-N
• XLogP: 6.62
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.93
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10078395) is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CO[Si](C)(C)C(C)(C)C)ccc2o1.

What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GNOZEVKARJJGCQ-ASVWTAOFSA-N. The full InChI is InChI=1S/C37H52N4O7Si/c1-23(2)30(32(42)34-38-27-20-26(17-18-29(27)48-34)22-47-49(8,9)37(5,6)7)39-33(43)28-16-13-19-41(28)35(44)31(24(3)4)40-36(45)46-21-25-14-11-10-12-15-25/h10-12,14-15,17-18,20,23-24,28,30-31H,13,16,19,21-22H2,1-9H3,(H,39,43)(H,40,45)/t28-,30-,31-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 692.93 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10078395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).